[(dimethylamino)(ethoxy)phosphoryl]formonitrile

• ChemBase ID: 129688
• Molecular Formular: C5H11N2O2P
• Molecular Mass: 162.126801
• Monoisotopic Mass: 162.05581423
• SMILES: N#CP(=O)(OCC)N(C)C
• Canonical SMILES: CCOP(=O)(N(C)C)C#N
• InChI: InChI=1S/C5H11N2O2P/c1-4-9-10(8,5-6)7(2)3/h4H2,1-3H3
• InChIKey: PJVJTCIRVMBVIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(dimethylamino)(ethoxy)phosphoryl]formonitrile
• IUPAC Traditional name: tabun
• Synonyms: GA; Ethyl dimethylphosphoramidocyanidate; Dimethylaminoethoxy-cyanophosphine oxide; Dimethylamidoethoxyphosphoryl cyanide; Ethyl dimethylaminocyanophosphonate; Ethyl ester of dimethylphosphoroamidocyanidic acid; Ethyl phosphorodimethylamidocyanidate; Cyanodimethylaminoethoxyphosphine oxide; Dimethylaminoethodycyanophosphine oxide; EA1205; Tabun (nerve agent)

Database IDs

• CAS Number: 77-81-6
• PubChem SID: 162223977
• PubChem CID: 6500
• CHEMBL: 1097650
• Chemspider ID: 6254
• Wikipedia Title: Tabun_(nerve_agent)

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.11833716
• LogD (pH = 7.4): -0.11833716
• Log P: -0.11833716
• Molar Refractivity: 39.068 cm^3
• Polarizability: 15.002865 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 9.8 g/100 g at 25 °C ; 7.2 g/100 g at 20 °C in water
• Apperance: Colorless to brown liquid
• Melting Point: -50°C
• Boiling Point: 247.5°C
• Flash Point: 78 °C
• Density: 1.0887 g/cm3 at 25 °C; 1.102 g/cm3 at 20 °C
• Vapor Pressure: 0.07 mmHg (9 Pa)

Safety Information

• Safety Statements: R
• Main Hazard: Highly Toxic. Fires involving this chemical may result in the formation of hydrogen cyanide
• NFPA704:
  

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